Journal of chemical information and modeling
Feb 5, 2025
Specificity, sensitivity, and high metabolite coverage make mass spectrometry (MS) one of the most valuable tools in metabolomics and lipidomics. However, translation of metabolomics MS methods to multiyear studies conducted across multiple batches i...
Journal of chemical information and modeling
Feb 5, 2025
Lifestyle diseases such as cardiovascular disorders, diabetes, etc. affect the physiological metabolism and become chronic upon negligence. Diabetes is one of the key factors that is interlinked with a plethora of diseases. Health management can be a...
Journal of chemical information and modeling
Feb 3, 2025
In recent years, natural language processing (NLP) techniques, including large language modeling (LLM), have contributed significantly to advancements in organic chemistry research. Chemical reaction representations provide a link between NLP models ...
Journal of chemical information and modeling
Jan 31, 2025
The efficiency of machine learning (ML) models is crucial to minimize inference times and reduce the carbon footprints of models deployed in production environments. Current models employed in retrosynthesis to generate a synthesis route from a targe...
Journal of chemical information and modeling
Jan 31, 2025
Language models are transforming materials-aware natural-language processing by enabling the extraction of dynamic, context-rich information from unstructured text, thus, moving beyond the limitations of traditional information-extraction methods. Mo...
Journal of chemical information and modeling
Jan 30, 2025
Machine learning approaches often involve evaluating a wide range of models due to various available architectures. This standard strategy can lead to a lack of depth in exploring established methods. In this study, we concentrated our efforts on a s...
Journal of chemical information and modeling
Jan 29, 2025
Efficient and accurate drug-target affinity (DTA) prediction can significantly accelerate the drug development process. Recently, deep learning models have been widely applied to DTA prediction and have achieved notable success. However, existing met...
Journal of chemical information and modeling
Jan 28, 2025
Identification of potential drug-target interactions (DTIs) is a crucial step in drug discovery and repurposing. Although deep learning effectively deciphers DTIs, most deep learning-based methods represent drug features from only a single perspectiv...
Journal of chemical information and modeling
Jan 28, 2025
In the field of computational chemistry, predicting bond dissociation energies (BDEs) presents well-known challenges, particularly due to the multireference character of reactive systems. Many chemical reactions involve configurations where single-re...
Journal of chemical information and modeling
Jan 28, 2025
In 2020, nearly 3 million scientific and engineering papers were published worldwide (White, K. Publications Output: U.S. Trends And International Comparisons). The vastness of the literature that already exists, the increasing rate of appearance of ...